Application of self consistent reaction field theory to thermally induced exothermic reaction in energetic molecules

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2012.03.010 ◽

2012 ◽

Vol 989 ◽

pp. 86-89 ◽

Cited By ~ 2

Author(s):

Michael Miller ◽

Frank J. Owens

Keyword(s):

Field Theory ◽

Exothermic Reaction ◽

Thermally Induced ◽

Reaction Field ◽

Self Consistent

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Generalized self-consistent reaction field theory in a multicenter-multipole ab-initio LCGO framework. I. Electronic properties of the water molecule in a Monte Carlo sample of liquid water molecules studied with standard basis sets

Journal de Chimie Physique ◽

10.1051/jcp/1990870875 ◽

1990 ◽

Vol 87 ◽

pp. 875-903 ◽

Cited By ~ 28

Author(s):

O Tapia ◽

F Colonna ◽

JG Angyan

Keyword(s):

Field Theory ◽

Monte Carlo ◽

Water Molecule ◽

Ab Initio ◽

Electronic Properties ◽

Liquid Water ◽

Basis Sets ◽

Water Molecules ◽

Reaction Field ◽

Self Consistent

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Choosing between alternative MP2 algorithms in the self-consistent reaction field theory of solvent effects

Chemical Physics Letters ◽

10.1016/0009-2614(95)00602-z ◽

1995 ◽

Vol 241 (1-2) ◽

pp. 51-56 ◽

Cited By ~ 63

Author(s):

János G. Ángyán

Keyword(s):

Field Theory ◽

Solvent Effects ◽

The Self ◽

Reaction Field ◽

Self Consistent

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Protonation enthalpies in fluorosulfonic acid usingab initio self-consistent reaction field theory

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(19980130)19:2<250::aid-jcc18>3.0.co;2-l ◽

1998 ◽

Vol 19 (2) ◽

pp. 250-257 ◽

Cited By ~ 7

Author(s):

Nathan J. Harris ◽

Tomohiko Ohwada ◽

Koop Lammertsma

Keyword(s):

Field Theory ◽

Fluorosulfonic Acid ◽

Reaction Field ◽

Self Consistent

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Theoretical evaluation of medium effects on absorption maxima of molecular solutes. I. Formulation of a new method based on the self-consistent reaction field theory

The Journal of Chemical Physics ◽

10.1063/1.474327 ◽

1997 ◽

Vol 107 (15) ◽

pp. 5652-5660 ◽

Cited By ~ 15

Author(s):

Hirohiko Houjou ◽

Minoru Sakurai ◽

Yoshio Inoue

Keyword(s):

Field Theory ◽

The Self ◽

New Method ◽

Medium Effects ◽

Theoretical Evaluation ◽

Reaction Field ◽

Self Consistent

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Solvent Reorganization and Donor/Acceptor Coupling in Electron-Transfer Processes: Self-Consistent Reaction Field Theory and ab Initio Applications

The Journal of Physical Chemistry ◽

10.1021/j100033a004 ◽

1995 ◽

Vol 99 (33) ◽

pp. 12382-12386 ◽

Cited By ~ 49

Author(s):

Yi-Ping Liu ◽

Marshall D. Newton

Keyword(s):

Field Theory ◽

Electron Transfer ◽

Ab Initio ◽

Reaction Field ◽

Transfer Processes ◽

Self Consistent ◽

Donor Acceptor ◽

Electron Transfer Processes

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M. O. calculations applicable to condensed phases: The combination of self-consistent reaction field theory with semi-empirical quantum-chemical methods

Tetrahedron Computer Methodology ◽

10.1016/0898-5529(89)90036-5 ◽

1989 ◽

Vol 2 (5) ◽

pp. 295-304 ◽

Cited By ~ 51

Author(s):

Mati M. Karelson ◽

Thomas Tamm ◽

Alan R. Katritzky ◽

Stephen J. Cato ◽

Michael C. Zerner

Keyword(s):

Field Theory ◽

Quantum Chemical ◽

Condensed Phases ◽

Chemical Methods ◽

Reaction Field ◽

Quantum Chemical Methods ◽

Self Consistent ◽

Semi Empirical

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Self consistent reaction field theory of solvent effects in the framework of Gaussian density functional method

International Journal of Quantum Chemistry ◽

10.1002/qua.560560603 ◽

1995 ◽

Vol 56 (6) ◽

pp. 663-668 ◽

Cited By ~ 15

Author(s):

Tzonka Mineva ◽

Nino Russo ◽

Marirosa Toscano

Keyword(s):

Field Theory ◽

Solvent Effects ◽

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Reaction Field ◽

Gaussian Density ◽

Self Consistent

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An inhomogeneous self‐consistent reaction field theory of protein core effects. Towards a quantum scheme for describing enzyme reactions

The Journal of Chemical Physics ◽

10.1063/1.442434 ◽

1981 ◽

Vol 75 (7) ◽

pp. 3624-3635 ◽

Cited By ~ 78

Author(s):

O. Tapia ◽

G. Johannin

Keyword(s):

Field Theory ◽

Protein Core ◽

Reaction Field ◽

Enzyme Reactions ◽

Self Consistent

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Self-consistent reaction field theory of solvent effects

Molecular Physics ◽

10.1080/00268977500101461 ◽

1975 ◽

Vol 29 (6) ◽

pp. 1653-1661 ◽

Cited By ~ 405

Author(s):

O. Tapia ◽

O. Goscinski

Keyword(s):

Field Theory ◽

Solvent Effects ◽

Reaction Field ◽

Self Consistent

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A quantum chemical study of solvent effects on biomolecules: an application of the virtual charge model and the self-consistent reaction field theory of solvent effect to γ-amino butyric acid, β-alanine and glycine

Chemical Physics ◽

10.1016/0301-0104(79)85164-2 ◽

1979 ◽

Vol 42 (1-2) ◽

pp. 25-40 ◽

Cited By ~ 19

Author(s):

C. Lamborelle ◽

O. Tapia

Keyword(s):

Field Theory ◽

Solvent Effects ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

The Self ◽

Reaction Field ◽

Amino Butyric Acid ◽

Charge Model ◽

Self Consistent

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